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4-(1,1,2,2-Tetrafluoroethoxy)Benzaldehyde
CAS: 35295-36-4 | C9H6F4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35295-36-4
Molecular Formula:
C9H6F4O2
Molecular Mass:
222.14 g/mol
Names and Synonyms:
4-(1,1,2,2-Tetrafluoroethoxy)Benzaldehyde
Benzaldehyde, 4-(1,1,2,2-tetrafluoroethoxy)-
4-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde
Identifiers:
SMILES:
O=Cc1ccc(OC(F)(F)C(F)F)cc1
InChI:
InChI=1S/C9H6F4O2/c10-8(11)9(12,13)15-7-3-1-6(5-14)2-4-7/h1-5,8H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.14 g/mol | CAS Common Chemistry |
| 222.13699999999997 g/mol | RDKit | |
| 222.030392312 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OC(F)(F)C(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F4O2/c10-8(11)9(12,13)15-7-3-1-6(5-14)2-4-7/h1-5,8H | CAS Common Chemistry |
| InChI Key | InChIKey=ZTBIQWAGWYPSHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.735800000000001 | RDKit |
| Molar Refractivity | 43.40850000000002 | RDKit |
